methyl 2-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxybenzoate
| Internal ID | 4bbad78c-9be7-4b27-b050-1a5be3f2a27f |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides |
| IUPAC Name | methyl 2-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxybenzoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H28O13/c1-29-18(28)8-4-2-3-5-9(8)30-19-16(27)14(25)17(11(7-22)32-19)33-20-15(26)13(24)12(23)10(6-21)31-20/h2-5,10-17,19-27H,6-7H2,1H3/t10-,11-,12+,13+,14-,15-,16-,17-,19-,20+/m1/s1 |
| InChI Key | JHRWRLAHJBZWBK-WNTITPJBSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H28O13 |
| Molecular Weight | 476.40 g/mol |
| Exact Mass | 476.15299094 g/mol |
| Topological Polar Surface Area (TPSA) | 205.00 Ų |
| XlogP | -2.50 |
| There are no found synonyms. |
![2D Structure of methyl 2-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxybenzoate](https://plantaedb.com/storage/docs/compounds/2023/11/3f8007e0-841a-11ee-ba85-7b5a1c2eb7fa.jpg "2D Structure of methyl 2-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxybenzoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| No predicted properties yet! | |||
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| No proven targets yet! | |||||
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.04% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.31% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.32% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.51% | 94.73% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 87.05% | 95.50% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 86.23% | 96.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.02% | 86.33% |
| CHEMBL2321614 | Q9NPC2 | Potassium channel subfamily K member 9 | 85.44% | 80.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.64% | 99.17% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.89% | 94.00% |
| CHEMBL5028 | O14672 | ADAM10 | 82.41% | 97.50% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 81.28% | 96.61% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
To see more specific details click the taxa you are interested in.
| There are no matching plants. |
| PubChem | 50938980 |
| LOTUS | LTS0081462 |
| wikiData | Q105128195 |